8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine

C15H15N3S — CID 103138732

IUPAC8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine
SMILESCc1ccsc1CNc1ccc(N)c2ccncc12
InChIInChI=1S/C15H15N3S/c1-10-5-7-19-15(10)9-18-14-3-2-13(16)11-4-6-17-8-12(11)14/h2-8,18H,9,16H2,1H3
InChIKeyPCTXYFKJYDTQEG-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.80
Rot. Bonds3

About 8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine

8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine (PubChem CID 103138732) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine
PubChem CID103138732
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine
SMILESCc1ccsc1CNc1ccc(N)c2ccncc12
InChIInChI=1S/C15H15N3S/c1-10-5-7-19-15(10)9-18-14-3-2-13(16)11-4-6-17-8-12(11)14/h2-8,18H,9,16H2,1H3
InChIKeyPCTXYFKJYDTQEG-UHFFFAOYSA-N
XLogP3.80
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(3-methylthiophen-2-yl)methyl]pyridin-4-amine
CID 104777162
5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine
CID 65246228
[3-[(3-methylthiophen-2-yl)methylamino]-4-pyridinyl]methanol
CID 115749542
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
N-[(3-aminothiophen-2-yl)methyl]isoquinolin-5-amine
CID 66386138
8-N-[(1-methylcyclopentyl)methyl]isoquinoline-5,8-diamine
CID 103138316
8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
CID 103138347
N-[(3-methylthiophen-2-yl)methyl]-1H-indazol-4-amine
CID 54865666
1-[(5-aminoisoquinolin-8-yl)amino]butan-2-ol
CID 103139218
8-N-[(3-ethyl-2-pyridinyl)methyl]isoquinoline-5,8-diamine
CID 103138899
6-chloro-2-N-[(3-methylthiophen-2-yl)methyl]pyridine-2,3-diamine
CID 115474328
1-[(5-aminoisoquinolin-8-yl)amino]-4,4-dimethylpentan-2-ol
CID 107150993

Frequently Asked Questions

What is the IUPAC name of 8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine?
The IUPAC name of 8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine (CID 103138732) is 8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine is Cc1ccsc1CNc1ccc(N)c2ccncc12.
What is the InChIKey of 8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine?
The InChIKey is PCTXYFKJYDTQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-10-5-7-19-15(10)9-18-14-3-2-13(16)11-4-6-17-8-12(11)14/h2-8,18H,9,16H2,1H3.
What are the key properties of 8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine?
8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine has a molecular weight of 269.37 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(3-methylthiophen-2-yl)methyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 103138732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).